Brief Information of the Compound and Protein
Compound Name
 Compound Info 
3-[5-[(4aR,7aR)-2-amino-3-methyl-6-(5-methylpyrimidin-2-yl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
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 PubChem ID
CID: 71450028
SID: 163471629
Canonical SMILES
CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(C)cn1)c1cc(cs1)-c1cccc(c1)C#N
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Compound Formula C23H21N7OS
Compound Structure
Protein Name
 Protein Info 
Beta-secretase 1
Protein Classification
Enzyme
>
Protease
>
Aspartic protease
>
Aspartic protease AA clan
>
Aspartic protease A1A subfamily
Uniprot ID
P56817
Gene Name
BACE1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 9 nM